PC-Compounds ::= { { id { id cid 10453145 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 8, 22, 23, 8, 11, 12, 7, 16, 17, 6, 8, 9, 10, 7, 13, 30, 31, 32, 18, 20, 19, 21, 14, 33, 34, 15, 35, 36, 37, 38, 39, 15, 40, 41, 42, 43, 22, 44, 45, 23, 46, 47, 24, 48, 25, 49, 26, 50, 27, 51, 52, 53, 54, 55, 28, 56, 29, 57, 28, 58, 29, 59, 60, 61 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 13, bottom 7, below 30, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { -25366, 10, -4 }, { 56132, 10, -4 }, { -10125, 10, -4 }, { 28715, 10, -4 }, { -9353, 10, -4 }, { 5904, 10, -4 }, { 14565, 10, -4 }, { -15747, 10, -4 }, { -16471, 10, -4 }, { -10684, 10, -4 }, { -10245, 10, -4 }, { -3434, 10, -4 }, { 7127, 10, -4 }, { -445, 10, -4 }, { -1764, 10, -4 }, { 36537, 10, -4 }, { 33992, 10, -4 }, { -16434, 10, -4 }, { -23262, 10, -4 }, { -22281, 10, -4 }, { 81, 10, -3 }, { 51276, 10, -4 }, { 48795, 10, -4 }, { -22809, 10, -4 }, { -24458, 10, -4 }, { -28654, 10, -4 }, { -387, 10, -4 }, { -28918, 10, -4 }, { -1302, 10, -3 }, { 10175, 10, -4 }, { 11263, 10, -4 }, { 13459, 10, -4 }, { -20433, 10, -4 }, { -7531, 10, -4 }, { 6513, 10, -4 }, { -9681, 10, -4 }, { 4441, 10, -4 }, { 964, 10, -4 }, { 17438, 10, -4 }, { 9761, 10, -4 }, { -2673, 10, -4 }, { -10759, 10, -4 }, { 682, 10, -3 }, { 33013, 10, -4 }, { 35475, 10, -4 }, { 32817, 10, -4 }, { 29267, 10, -4 }, { -11373, 10, -4 }, { -32247, 10, -4 }, { -21038, 10, -4 }, { 10785, 10, -4 }, { 57196, 10, -4 }, { 52925, 10, -4 }, { 50375, 10, -4 }, { 52895, 10, -4 }, { -22884, 10, -4 }, { -34294, 10, -4 }, { -33059, 10, -4 }, { 8499, 10, -4 }, { -33769, 10, -4 }, { -13952, 10, -4 } }, y { { -7606, 10, -4 }, { 5893, 10, -4 }, { -22804, 10, -4 }, { 10227, 10, -4 }, { 55, 10, -3 }, { 696, 10, -4 }, { 10997, 10, -4 }, { -10222, 10, -4 }, { 1424, 10, -3 }, { -2638, 10, -4 }, { -32402, 10, -4 }, { -28329, 10, -4 }, { 3339, 10, -4 }, { -43206, 10, -4 }, { -43117, 10, -4 }, { 20146, 10, -4 }, { -3264, 10, -4 }, { 23039, 10, -4 }, { -3736, 10, -4 }, { 16552, 10, -4 }, { -4135, 10, -4 }, { 19069, 10, -4 }, { -3792, 10, -4 }, { 35302, 10, -4 }, { -6594, 10, -4 }, { 28818, 10, -4 }, { -6994, 10, -4 }, { 38193, 10, -4 }, { -8224, 10, -4 }, { -9118, 10, -4 }, { 20861, 10, -4 }, { 12151, 10, -4 }, { -36341, 10, -4 }, { -27576, 10, -4 }, { -24313, 10, -4 }, { -27487, 10, -4 }, { 13636, 10, -4 }, { -3407, 10, -4 }, { 182, 10, -3 }, { -40363, 10, -4 }, { -52942, 10, -4 }, { -48662, 10, -4 }, { -47614, 10, -4 }, { 30276, 10, -4 }, { 18484, 10, -4 }, { -6009, 10, -4 }, { -10922, 10, -4 }, { 21603, 10, -4 }, { -2647, 10, -4 }, { 10746, 10, -4 }, { -5512, 10, -4 }, { 26042, 10, -4 }, { 21565, 10, -4 }, { -2077, 10, -4 }, { -13653, 10, -4 }, { 4267, 10, -3 }, { -7612, 10, -4 }, { 31251, 10, -4 }, { -8739, 10, -4 }, { 47792, 10, -4 }, { -10571, 10, -4 } }, z { { -18421, 10, -4 }, { 2809, 10, -4 }, { -10026, 10, -4 }, { -3493, 10, -4 }, { -2791, 10, -4 }, { -7748, 10, -4 }, { 75, 10, -4 }, { -11181, 10, -4 }, { -4887, 10, -4 }, { 1239, 10, -3 }, { -20969, 10, -4 }, { 171, 10, -3 }, { -22942, 10, -4 }, { -16662, 10, -4 }, { -1484, 10, -4 }, { 4014, 10, -4 }, { -1021, 10, -4 }, { 5527, 10, -4 }, { 17537, 10, -4 }, { -17, 10, -1 }, { 19568, 10, -4 }, { 21, 10, -3 }, { -4696, 10, -4 }, { 3651, 10, -4 }, { 31137, 10, -4 }, { -18876, 10, -4 }, { 33169, 10, -4 }, { -855, 10, -3 }, { 38952, 10, -4 }, { -6446, 10, -4 }, { -3526, 10, -4 }, { 10817, 10, -4 }, { -21824, 10, -4 }, { -30401, 10, -4 }, { 3385, 10, -4 }, { 10602, 10, -4 }, { -25496, 10, -4 }, { -28936, 10, -4 }, { -26323, 10, -4 }, { -19502, 10, -4 }, { -21107, 10, -4 }, { 1462, 10, -4 }, { 3586, 10, -4 }, { 1764, 10, -4 }, { 14815, 10, -4 }, { 9532, 10, -4 }, { -7203, 10, -4 }, { 14994, 10, -4 }, { 11553, 10, -4 }, { -26045, 10, -4 }, { 15781, 10, -4 }, { 6224, 10, -4 }, { -10343, 10, -4 }, { -15416, 10, -4 }, { -2283, 10, -4 }, { 11632, 10, -4 }, { 35628, 10, -4 }, { -28504, 10, -4 }, { 39171, 10, -4 }, { -10054, 10, -4 }, { 49515, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009F809900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1444557, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40597, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10764073 3 18044406896682986569", "107951 10 17604716538746267960", "11443803 9 18119216546607664421", "11578080 2 16894895948011033649", "11582403 64 17825089433624056197", "11763715 3 17757567617747005100", "12058002 1 17604448314165899463", "12539773 59 17537671669595337992", "12592029 89 18126566721714605383", "12788726 201 18193251195738180142", "13004483 165 18052248789568546494", "13135754 10 17169013164970951778", "133893 2 17340699500034179010", "14468879 13 18335705975226881176", "14713325 29 18409166589252185887", "14856354 85 17168443605622128124", "15131766 46 17700146679512117376", "15775530 1 17685532799656559083", "20600515 1 17698178570471260079", "21033648 29 18343298142104780744", "229495 10 17914909630104280643", "23419403 2 17400683361488181115", "3380486 145 17830459744793445465", "3493558 16 15469411944998015624", "376196 1 17972025955742041212", "394222 165 16410154214014257377", "4340502 62 17558583316026176731", "469060 322 17547287165491068472", "497634 4 17486509366942929236", "57527585 103 16808129401023729928", "9981440 41 18268423547187944896" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57511, 10, -2 }, { 644, 10, -2 }, { 485, 10, -2 }, { 312, 10, -2 }, { 125, 10, -1 }, { 296, 10, -2 }, { -298, 10, -2 }, { -675, 10, -2 }, { 22, 10, -2 }, { -242, 10, -2 }, { 285, 10, -2 }, { -267, 10, -2 }, { 174, 10, -2 }, { 132, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1240589, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 315, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 9, 8, 3, 7, 6, 1, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 -0.14", "11 0.3", "12 0.3", "16 0.27", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.28", "23 0.28", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.66", "4 -0.81", "48 0.15", "49 0.15", "5 0.35", "50 0.15", "51 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15", "61 0.15", "7 0.27", "8 0.57", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 4 cation", "5 3 11 12 14 15 rings", "6 10 19 21 25 27 29 rings", "6 2 4 16 17 22 23 rings", "6 9 18 20 24 26 28 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }